Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/55451
Title: Theoretical studies on the structural, vibrational, conformational analysis and nonlinear optic property of 4-(methoxycarbonyl)-phenylboronic acid
Authors: Uğurlu, Güventürk
Beytur, Murat
Keywords: Nonlinear optical properties;Polarizability;First static hyperpolarizability;DFT/B3LYP
Issue Date: Oct-2020
Publisher: NISCAIR-CSIR, India
Abstract: In this paper, the structural, electronic, non-linear optical (NLO) properties and vibrational frequencies of
4-(methoxycarbonyl)-phenylboronic acid have been examined theoretically using ab initio Hartree-Fock (HF) and Density Functional Theory (DFT/B3LYP) methods applying the standard 6-311++G(d,p) basis set. 1H- and 13C NMR chemical shifts are calculated by employing the direct implementation of the gauge including-atomic-orbital (GIAO) method at the B3LYP/6-311++G(d,p) and HF/6-31G(d) levels of the theory. There are two conformers, cis-trans(ct) and trans-cis (tc) for title molecule. The energy difference between ct and tc conformers of studied molecule are of 0.126 kcal/mol with B3LYP/6-311++G(d,p) and 0.138 kcal/mol with HF/6-311++G(d,p), respectively. The conformer ct is more stable than the conformer tc. Also, the energy gap differences between the highest occupied and the lowest unoccupied molecular orbitals, dipole moment, polarizability and first static hyperpolarizability are calculated as a function of both dihedral angle (C3-C4-C7-O3), between methoxycarbonyl group (CH3-O-CO-) and benzene ring, and dihedral angle (C2-C1-B-O1), between boronic acid group (-B(OH)2) and benzene ring. In the change of the energy gap and polarizability depending on dihedral angles, it is shown that the polarizabilities follow inverse relationship the energy gaps.
Page(s): 1504-1512
URI: http://nopr.niscair.res.in/handle/123456789/55451
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.59A(10) [October 2020]

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